(2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide

C20H30FN5O3 — CID 153382000

IUPAC(2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCCN[C@H]1COC1CCN(c2ncc(F)cn2)CC1)[C@@H]1CCCO1
InChIInChI=1S/C20H30FN5O3/c21-14-11-23-20(24-12-14)26-8-5-15(6-9-26)29-13-17-16(3-1-7-22-17)25-19(27)18-4-2-10-28-18/h11-12,15-18,22H,1-10,13H2,(H,25,27)/t16-,17-,18-/m0/s1
InChIKeyASDHJEBYPNNJLC-BZSNNMDCSA-N
MW407.49 g/mol
LogP1.02
Rot. Bonds6

About (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide

(2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide (PubChem CID 153382000) has the molecular formula C20H30FN5O3 and a molecular weight of 407.49 g/mol. Its IUPAC name is (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
PubChem CID153382000
Molecular FormulaC20H30FN5O3
Molecular Weight407.49 g/mol
Exact Mass407.23
IUPAC Name(2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H]1CCCN[C@H]1COC1CCN(c2ncc(F)cn2)CC1)[C@@H]1CCCO1
InChIInChI=1S/C20H30FN5O3/c21-14-11-23-20(24-12-14)26-8-5-15(6-9-26)29-13-17-16(3-1-7-22-17)25-19(27)18-4-2-10-28-18/h11-12,15-18,22H,1-10,13H2,(H,25,27)/t16-,17-,18-/m0/s1
InChIKeyASDHJEBYPNNJLC-BZSNNMDCSA-N
XLogP1.02
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide (CID 153382000) is (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide is O=C(N[C@H]1CCCN[C@H]1COC1CCN(c2ncc(F)cn2)CC1)[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide?
The InChIKey is ASDHJEBYPNNJLC-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H30FN5O3/c21-14-11-23-20(24-12-14)26-8-5-15(6-9-26)29-13-17-16(3-1-7-22-17)25-19(27)18-4-2-10-28-18/h11-12,15-18,22H,1-10,13H2,(H,25,27)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide?
(2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R,3S)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidin-3-yl]oxolane-2-carboxamide is sourced from PubChem (CID 153382000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).